2-[(3Z)-6-fluoro-3-[[4-hydroxy-3-methoxy-5-(trifluoromethoxy)phenyl]methylidene]-2-methylinden-1-yl]-N-(1,3-thiazol-5-ylmethyl)acetamide

C25H20F4N2O4S — CID 150960311

About 2-[(3Z)-6-fluoro-3-[[4-hydroxy-3-methoxy-5-(trifluoromethoxy)phenyl]methylidene]-2-methylinden-1-yl]-N-(1,3-thiazol-5-ylmethyl)acetamide

2-[(3Z)-6-fluoro-3-[[4-hydroxy-3-methoxy-5-(trifluoromethoxy)phenyl]methylidene]-2-methylinden-1-yl]-N-(1,3-thiazol-5-ylmethyl)acetamide (PubChem CID 150960311) has the molecular formula C25H20F4N2O4S and a molecular weight of 520.50 g/mol. Its IUPAC name is 2-[(3Z)-6-fluoro-3-[[4-hydroxy-3-methoxy-5-(trifluoromethoxy)phenyl]methylidene]-2-methylinden-1-yl]-N-(1,3-thiazol-5-ylmethyl)acetamide.

Molecular Properties

• Compound Name: 2-[(3Z)-6-fluoro-3-[[4-hydroxy-3-methoxy-5-(trifluoromethoxy)phenyl]methylidene]-2-methylinden-1-yl]-N-(1,3-thiazol-5-ylmethyl)acetamide
• PubChem CID: 150960311
• Molecular Formula: C25H20F4N2O4S
• Molecular Weight: 520.50 g/mol
• Exact Mass: 520.11
• IUPAC Name: 2-[(3Z)-6-fluoro-3-[[4-hydroxy-3-methoxy-5-(trifluoromethoxy)phenyl]methylidene]-2-methylinden-1-yl]-N-(1,3-thiazol-5-ylmethyl)acetamide
• SMILES: COc1cc(/C=C2/C(C)=C(CC(=O)NCc3cncs3)c3cc(F)ccc32)cc(OC(F)(F)F)c1O
• InChI: InChI=1S/C25H20F4N2O4S/c1-13-18(5-14-6-21(34-2)24(33)22(7-14)35-25(27,28)29)17-4-3-15(26)8-20(17)19(13)9-23(32)31-11-16-10-30-12-36-16/h3-8,10,12,33H,9,11H2,1-2H3,(H,31,32)/b18-5-
• InChIKey: LLYMMKHPWOWSMY-DVZOWYKESA-N
• XLogP: 5.93
• TPSA: 80.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.50
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(3Z)-6-fluoro-3-[[4-hydroxy-3-methoxy-5-(trifluoromethoxy)phenyl]methylidene]-2-methylinden-1-yl]-N-(1,3-thiazol-5-ylmethyl)acetamide?

The IUPAC name of 2-[(3Z)-6-fluoro-3-[[4-hydroxy-3-methoxy-5-(trifluoromethoxy)phenyl]methylidene]-2-methylinden-1-yl]-N-(1,3-thiazol-5-ylmethyl)acetamide (CID 150960311) is 2-[(3Z)-6-fluoro-3-[[4-hydroxy-3-methoxy-5-(trifluoromethoxy)phenyl]methylidene]-2-methylinden-1-yl]-N-(1,3-thiazol-5-ylmethyl)acetamide.

What is the SMILES notation for 2-[(3Z)-6-fluoro-3-[[4-hydroxy-3-methoxy-5-(trifluoromethoxy)phenyl]methylidene]-2-methylinden-1-yl]-N-(1,3-thiazol-5-ylmethyl)acetamide?

The canonical SMILES for 2-[(3Z)-6-fluoro-3-[[4-hydroxy-3-methoxy-5-(trifluoromethoxy)phenyl]methylidene]-2-methylinden-1-yl]-N-(1,3-thiazol-5-ylmethyl)acetamide is COc1cc(/C=C2/C(C)=C(CC(=O)NCc3cncs3)c3cc(F)ccc32)cc(OC(F)(F)F)c1O.

What is the InChIKey of 2-[(3Z)-6-fluoro-3-[[4-hydroxy-3-methoxy-5-(trifluoromethoxy)phenyl]methylidene]-2-methylinden-1-yl]-N-(1,3-thiazol-5-ylmethyl)acetamide?

The InChIKey is LLYMMKHPWOWSMY-DVZOWYKESA-N. The full InChI is InChI=1S/C25H20F4N2O4S/c1-13-18(5-14-6-21(34-2)24(33)22(7-14)35-25(27,28)29)17-4-3-15(26)8-20(17)19(13)9-23(32)31-11-16-10-30-12-36-16/h3-8,10,12,33H,9,11H2,1-2H3,(H,31,32)/b18-5-.

What are the key properties of 2-[(3Z)-6-fluoro-3-[[4-hydroxy-3-methoxy-5-(trifluoromethoxy)phenyl]methylidene]-2-methylinden-1-yl]-N-(1,3-thiazol-5-ylmethyl)acetamide?

2-[(3Z)-6-fluoro-3-[[4-hydroxy-3-methoxy-5-(trifluoromethoxy)phenyl]methylidene]-2-methylinden-1-yl]-N-(1,3-thiazol-5-ylmethyl)acetamide has a molecular weight of 520.50 g/mol, XLogP of 5.93, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3Z)-6-fluoro-3-[[4-hydroxy-3-methoxy-5-(trifluoromethoxy)phenyl]methylidene]-2-methylinden-1-yl]-N-(1,3-thiazol-5-ylmethyl)acetamide is sourced from PubChem (CID 150960311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).